N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid

C24H28F3N3O6S — CID 175752354

IUPACN-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1ccc(S(=O)(=O)N2CCC(CNC3CC3c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O4S.C2HF3O2/c26-22(24-27)18-6-8-19(9-7-18)30(28,29)25-12-10-16(11-13-25)15-23-21-14-20(21)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,16,20-21,23,27H,10-15H2,(H,24,26);(H,6,7)
InChIKeyXHWRWJKSBOZJGF-UHFFFAOYSA-N
MW543.56 g/mol
LogP2.99
Rot. Bonds7

About N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid

N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 175752354) has the molecular formula C24H28F3N3O6S and a molecular weight of 543.56 g/mol. Its IUPAC name is N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID175752354
Molecular FormulaC24H28F3N3O6S
Molecular Weight543.56 g/mol
Exact Mass543.17
IUPAC NameN-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1ccc(S(=O)(=O)N2CCC(CNC3CC3c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O4S.C2HF3O2/c26-22(24-27)18-6-8-19(9-7-18)30(28,29)25-12-10-16(11-13-25)15-23-21-14-20(21)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,16,20-21,23,27H,10-15H2,(H,24,26);(H,6,7)
InChIKeyXHWRWJKSBOZJGF-UHFFFAOYSA-N
XLogP2.99
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[3-oxo-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]prop-1-enyl]benzamide
CID 155143234
2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide
CID 175362384
N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 175752167
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
N-[2-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethylsulfamoylmethyl]benzamide
CID 174937674
N-(2-phenylcyclopropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 78075590
3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 66571126
tert-butyl 4-[[[(2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 138722566
tert-butyl 4-[[[(1S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 70810888
4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
CID 118304252
4-[2-(cyclopropylmethylamino)cyclopropyl]-N-methylbenzamide
CID 174857997
2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
CID 118292422

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid (CID 175752354) is N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid is O=C(NO)c1ccc(S(=O)(=O)N2CCC(CNC3CC3c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XHWRWJKSBOZJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S.C2HF3O2/c26-22(24-27)18-6-8-19(9-7-18)30(28,29)25-12-10-16(11-13-25)15-23-21-14-20(21)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,16,20-21,23,27H,10-15H2,(H,24,26);(H,6,7).
What are the key properties of N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid?
N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.56 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175752354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).